MMsINC Database Search


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MMsINC code: MMs02719169

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CC(N(C(=O)CC(C)c2ccc(OC)cc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C21H23NO4/c1-15(17-8-10-19(25-2)11-9-17)12-20(23)22-18(14-26-21(22)24)13-16-6-4-3-5-7-16/h3-11,15,18H,12-14H2,1-2H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3743 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.37635	SlogP: 3.77887	Reactive groups: 0

Topological Properties
Globularity: 0.0445507	Sterimol/B1: 2.3432	Sterimol/B2: 2.41372	Sterimol/B3: 5.17732
Sterimol/B4: 6.70226	Sterimol/L: 20.5063

Surface and Volume Properties
Accessible surface: 624.472	Positive charged surface: 405.669	Negative charged surface: 218.803	Volume: 345.625
Hydrophobic surface: 522.452	Hydrophilic surface: 102.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.